2-(N-nitrosoanilino)acetic acid

C8H8N2O3 — CID 3767411

IUPAC2-(N-nitrosoanilino)acetic acid
SMILESO=NN(CC(=O)O)c1ccccc1
InChIInChI=1S/C8H8N2O3/c11-8(12)6-10(9-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyYSEVGCXYIMMVIS-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.26
Rot. Bonds4

About 2-(N-nitrosoanilino)acetic acid

2-(N-nitrosoanilino)acetic acid (PubChem CID 3767411) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(N-nitrosoanilino)acetic acid.

Molecular Properties

Compound Name2-(N-nitrosoanilino)acetic acid
PubChem CID3767411
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-(N-nitrosoanilino)acetic acid
SMILESO=NN(CC(=O)O)c1ccccc1
InChIInChI=1S/C8H8N2O3/c11-8(12)6-10(9-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyYSEVGCXYIMMVIS-UHFFFAOYSA-N
XLogP1.26
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-nitrosoanilino)acetic acid?
The IUPAC name of 2-(N-nitrosoanilino)acetic acid (CID 3767411) is 2-(N-nitrosoanilino)acetic acid.
What is the SMILES notation for 2-(N-nitrosoanilino)acetic acid?
The canonical SMILES for 2-(N-nitrosoanilino)acetic acid is O=NN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-nitrosoanilino)acetic acid?
The InChIKey is YSEVGCXYIMMVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-8(12)6-10(9-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 2-(N-nitrosoanilino)acetic acid?
2-(N-nitrosoanilino)acetic acid has a molecular weight of 180.16 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-nitrosoanilino)acetic acid is sourced from PubChem (CID 3767411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).